Structure details of probe Skepinone-L and control FM-743
| Skepinone-L | FM-743 | |
|---|---|---|
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| IUPAC name | 13-(2,4-difluoroanilino)-5-[(2R)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one | 13-[3-[benzoyl(methyl)amino]-4-fluoro-N-methyl-anilino]-N-(2-morpholinoethyl)-2-oxo-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxamide |
| Molecular weight | 425.1 g/mol | 620.3 g/mol |
| SMILES | C1Cc2cc(ccc2C(c2cc(ccc12)OC[C@@H](CO)O)=O)Nc1ccc(cc1F)F | CN(c1ccc2C(c3cc(ccc3CCc2c1)C(NCCN1CCOCC1)=O)=O)c1ccc(c(c1)N(C)C(c1ccccc1)=O)F |
| InChi | InChI=1S/C24H21F2NO4/c25-16-4-8-23(22(26)10-16)27-17-5-7-20-15(9-17)2-1-14-3-6-19(11-21(14)24(20)30)31-13-18(29)12-28/h3-11,18,27-29H,1-2,12-13H2/t18-/m1/s1 | InChI=1S/C37H37FN4O4/c1-40(30-13-15-33(38)34(24-30)41(2)37(45)26-6-4-3-5-7-26)29-12-14-31-27(22-29)10-8-25-9-11-28(23-32(25)35(31)43)36(44)39-16-17-42-18-20-46-21-19-42/h3-7,9,11-15,22-24H,8,10,16-21H2,1-2H3,(H,39,44) |
| InChi key | HXMGCTFLLWPVFM-GOSISDBHSA-N | RHXKLUBQGQKHCH-UHFFFAOYSA-N |
| Molecular formular | C24H21F2NO4 | C37H37FN4O4 |
| Number of chiral centres | 1 | 0 |
| Number of rotational bonds | 6 | 10 |
| Number of hydrogen bond acceptors | 5 | 8 |
| Number of hydrogen bond donors | 3 | 1 |